oddt / notebooks
Open Drug Discovery Toolkit (ODDT) Notebooks 101
☆19Updated 6 years ago
Alternatives and similar repositories for notebooks:
Users that are interested in notebooks are comparing it to the libraries listed below
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆10Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 11 months ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ☆14Updated 3 years ago
- ☆25Updated 5 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 4 years ago
- 2018 RDKit UGM☆14Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆14Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ☆26Updated last year
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆13Updated 3 years ago
- ☆17Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆9Updated 3 years ago
- Molecular docking with Alchemical Interaction Grids☆26Updated 2 weeks ago
- ☆28Updated last year
- RDKit code for the JCIM article☆16Updated 11 years ago